5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H26FN3O5 — CID 10180361

About 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 10180361) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10180361
• Molecular Formula: C21H26FN3O5
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.19
• IUPAC Name: 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CC(C)C(O)C(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C21H26FN3O5/c1-9-6-24(7-10(2)18(9)26)17-14(22)15(23)13-16(20(17)30-3)25(11-4-5-11)8-12(19(13)27)21(28)29/h8-11,18,26H,4-7,23H2,1-3H3,(H,28,29)
• InChIKey: ZMRROSTXVXYRPL-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 118.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 10180361) is 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC(C)C(O)C(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZMRROSTXVXYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-9-6-24(7-10(2)18(9)26)17-14(22)15(23)13-16(20(17)30-3)25(11-4-5-11)8-12(19(13)27)21(28)29/h8-11,18,26H,4-7,23H2,1-3H3,(H,28,29).

What are the key properties of 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 419.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10180361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).